1-ethyl-6-imino-3-methyl-7H-purin-2-one

C8H11N5O — CID 137197584

IUPAC1-ethyl-6-imino-3-methyl-7H-purin-2-one
SMILES[H]/N=c1/c2[nH]cnc2n(C)c(=O)n1CC
InChIInChI=1S/C8H11N5O/c1-3-13-6(9)5-7(11-4-10-5)12(2)8(13)14/h4,9H,3H2,1-2H3,(H,10,11)/b9-6-
InChIKeyDCJOEHUUDHGEBO-TWGQIWQCSA-N
MW193.21 g/mol
LogP-0.44
Rot. Bonds1

About 1-ethyl-6-imino-3-methyl-7H-purin-2-one

1-ethyl-6-imino-3-methyl-7H-purin-2-one (PubChem CID 137197584) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-ethyl-6-imino-3-methyl-7H-purin-2-one.

Molecular Properties

Compound Name1-ethyl-6-imino-3-methyl-7H-purin-2-one
PubChem CID137197584
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name1-ethyl-6-imino-3-methyl-7H-purin-2-one
SMILES[H]/N=c1/c2[nH]cnc2n(C)c(=O)n1CC
InChIInChI=1S/C8H11N5O/c1-3-13-6(9)5-7(11-4-10-5)12(2)8(13)14/h4,9H,3H2,1-2H3,(H,10,11)/b9-6-
InChIKeyDCJOEHUUDHGEBO-TWGQIWQCSA-N
XLogP-0.44
TPSA79.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
CID 67585182
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 129249905

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-imino-3-methyl-7H-purin-2-one?
The IUPAC name of 1-ethyl-6-imino-3-methyl-7H-purin-2-one (CID 137197584) is 1-ethyl-6-imino-3-methyl-7H-purin-2-one.
What is the SMILES notation for 1-ethyl-6-imino-3-methyl-7H-purin-2-one?
The canonical SMILES for 1-ethyl-6-imino-3-methyl-7H-purin-2-one is [H]/N=c1/c2[nH]cnc2n(C)c(=O)n1CC.
What is the InChIKey of 1-ethyl-6-imino-3-methyl-7H-purin-2-one?
The InChIKey is DCJOEHUUDHGEBO-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H11N5O/c1-3-13-6(9)5-7(11-4-10-5)12(2)8(13)14/h4,9H,3H2,1-2H3,(H,10,11)/b9-6-.
What are the key properties of 1-ethyl-6-imino-3-methyl-7H-purin-2-one?
1-ethyl-6-imino-3-methyl-7H-purin-2-one has a molecular weight of 193.21 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-imino-3-methyl-7H-purin-2-one is sourced from PubChem (CID 137197584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).